✦ LIBER ✦

Towards Accurate Ab Initio QM/MM Calculations of Free-Energy Profiles of Enzymatic Reactions

✍ Scribed by Rosta, Edina; Klähn, Marco; Warshel, Arieh

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Accurate QM/MM Free Energy Calculations

✍ Rod, Thomas H.; Ryde, Ulf 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 223 KB

Ab initio calculations of free-energy re

✍ Bucko, T 📂 Article 📅 2008 🏛 Institute of Physics 🌐 English ⚖ 465 KB

Tests of an Adaptive QM/MM Calculation o

✍ Várnai, Csilla; Bernstein, Noam; Mones, Letif; Csányi, Gábor 📂 Article 📅 2013 🏛 American Chemical Society 🌐 English ⚖ 1016 KB

Multiple-Steering QM−MM Calculation of t

✍ Crespo, Alejandro; Martí, Marcelo A.; Estrin, Darío A.; Roitberg, Adrian E. 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 122 KB

Free energy calculation on enzyme reacti

✍ Zhang, Yingkai; Liu, Haiyan; Yang, Weitao 📂 Article 📅 2000 🏛 American Institute of Physics 🌐 English ⚖ 486 KB

On the smoothing of free energy landscap

✍ Yukichi Kitamura; Norio Takenaka; Yoshiyuki Koyano; Masataka Nagaoka 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 349 KB